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98-97-5 molecular structure
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pyrazine-2-carboxylic acid

ChemBase ID: 64276
Molecular Formular: C5H4N2O2
Molecular Mass: 124.09746
Monoisotopic Mass: 124.02727738
SMILES and InChIs

SMILES:
c1(C(=O)O)nccnc1
Canonical SMILES:
OC(=O)c1cnccn1
InChI:
InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)
InChIKey:
NIPZZXUFJPQHNH-UHFFFAOYSA-N

Cite this record

CBID:64276 http://www.chembase.cn/molecule-64276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrazine-2-carboxylic acid
IUPAC Traditional name
pyrazinoic acid
Synonyms
Pyrazinoic acid
2-Carboxypyrazine
Pyrazinecarboxylic acid
Pyrazinoic acid
2-Pyrazinecarboxylic acid
2-Pyrazinecarboxylic Acid
1,4-Diazinecarboxylic Acid
2-Pyrazinoic Acid
NSC 13146
NSC 27192
Pyrazinic Acid
Pyrazinecarboxylic Acid
Pyrazine-2-carboxylic acid
Pyrazine-2-carboxylic acid
吡嗪-2-羧酸
2-吡嗪羧酸
吡嗪-2-羧酸
CAS Number
98-97-5
EC Number
202-718-1
MDL Number
MFCD00006130
Beilstein Number
112305
Merck Index
147959
PubChem SID
24887929
24898678
162030015
PubChem CID
1047
CHEMBL
613
Chemspider ID
1018
MeSH Name
Pyrazinoic+acid
Wikipedia Title
Pyrazinoic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4400523  H Acceptors
H Donor LogD (pH = 5.5) -2.4702332 
LogD (pH = 7.4) -3.8117578  Log P -0.4186658 
Molar Refractivity 28.6284 cm3 Polarizability 10.971881 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
soluble in cold water expand Show data source
Apperance
white to off white crystalline powder expand Show data source
Melting Point
222-225 °C (dec.)(lit.) expand Show data source
222-225(dec.)°C expand Show data source
222-225°C expand Show data source
ca 225°C dec. expand Show data source
Boiling Point
313.1°C @760mmHg expand Show data source
Flash Point
143.1°C expand Show data source
Density
1.403g/cm3 expand Show data source
pKa
2.9 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (T) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.1% expand Show data source
Empirical Formula (Hill Notation)
C5H4N2O2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - P56100 external link
Packaging
25, 100 g in poly bottle
Toronto Research Chemicals - P840750 external link
Pyrazinecarboxylic Acid is a very potent urate retaining drug. Pyrazinecarboxylic Acid is a metabolite of the antibacterial agent Pyrazinamide (P840600).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fanelli, G.M. et al.: J. Clin. Invest., 52, 1946 (1973): Fanelli, G.M. et al.: J. Pharmacol. Exp. Therap., 200, 413 (1977)
  • • Lacroix, C. et al.: Arzneim.-Forsch., 40, 76 (1977)
  • • Kraemer, H.-J. et al.: J. Chrom. B Niomed. Sci. Appl., 706, 319 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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